5-(4-acetylphenoxymethyl)-N-[2-(2-oxopiperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 529590
• 分子式: C20H23N3O5
• 平均质量: 385.41372
• 单一同位素质量: 385.16377085
• SMILES: c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)NCCN1C(=O)CCCC1
• Canonical SMILES: O=C1CCCCN1CCNC(=O)c1noc(c1)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C20H23N3O5/c1-14(24)15-5-7-16(8-6-15)27-13-17-12-18(22-28-17)20(26)21-9-11-23-10-3-2-4-19(23)25/h5-8,12H,2-4,9-11,13H2,1H3,(H,21,26)
• InChIKey: KMUJCAMYGBECDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-acetylphenoxymethyl)-N-[2-(2-oxopiperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-acetylphenoxymethyl)-N-[2-(2-oxopiperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-acetylphenoxy)methyl]-N-[2-(2-oxo-1-piperidinyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.164977
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.75951874
• LogD (pH = 7.4): 0.75951225
• Log P: 0.75951886
• 摩尔折射率: 102.2458 cm^3
• 极化性: 38.44979 Å^3
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.45
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 8